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Computational study on the iodobenzene-catalyzed oxidative cyclization of a δ-alkynyl β-ketoester

Abstract : The iodobenzene-catalyzed oxidative cyclization of a δ-alkynyl β-ketoester has been investigated by density functional theory (DFT) calculations at the CPCM(acetonitrile)/B3LYP/6-311++G(d,p)//B3LYP/SDD(I) levels. Three different mechanisms were considered for this process, and of the three, activation of the alkyne by a hypervalent iodine species followed by cyclization was found to be the most likely pathway based upon our computational results.
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Submitted on : Monday, October 17, 2022 - 11:17:10 AM
Last modification on : Tuesday, November 8, 2022 - 3:28:22 PM

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Smaher E Butt, Arantxa Rodríguez, Jean-Marc Sotiropoulos, Wesley J Moran. Computational study on the iodobenzene-catalyzed oxidative cyclization of a δ-alkynyl β-ketoester. ARKIVOC - Online Journal of Organic Chemistry, 2022, 2022, pp.19 - 26. ⟨10.24820/ark.5550190.p011.745⟩. ⟨hal-03817407⟩

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